tetraconazole_CONF102_gas

Title:	tetraconazole_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206352
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF102_gas
Cl	-0.919717	0.612030	-2.889818
Cl	-3.136296	3.394481	1.094957
F	3.705725	-0.944572	-0.908436
F	2.353377	0.730606	-1.059796
F	3.299043	1.691008	1.371645
F	4.813835	1.429849	-0.181031
O	2.155407	-0.667957	0.676470
N	-1.619083	-2.787330	0.020644
N	-1.188066	-3.471650	1.085397
N	-3.333040	-2.880787	1.353912
C	0.209431	-1.271309	-0.745342
C	-0.734696	-2.445328	-1.061568
C	1.307436	-1.718737	0.219115
C	-0.585040	-0.078979	-0.280734
C	-1.151428	0.818078	-1.183835
C	-0.854280	0.137198	1.067942
C	2.995340	-0.056512	-0.168924
C	-1.932057	1.888088	-0.776451
C	-1.634225	1.192351	1.505383
C	-2.899264	-2.434520	0.203350
C	-2.166067	2.068431	0.574955
C	3.980042	0.780322	0.652527
C	-2.249324	-3.504381	1.856391
H	0.679110	-1.031348	-1.700942
H	-1.351095	-2.178394	-1.919806
H	-0.165356	-3.335083	-1.335455
H	0.891833	-2.147749	1.128090
H	1.895121	-2.508557	-0.256595
H	-0.452980	-0.538116	1.811349
H	-2.349051	2.568876	-1.504580
H	-1.825878	1.329747	2.559806
H	-3.462073	-1.863121	-0.519043
H	4.563339	0.148040	1.327131
H	-2.242727	-4.004927	2.811960

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.733933
Cl2	C21	1.723414
F3	C17	1.356531
F4	C17	1.351046
F5	C22	1.345451
F6	C22	1.346074
O7	C13	1.425611
O7	C17	1.339419
N8	C12	1.438850
N8	C20	1.340418
N8	N9	1.337075
N9	C23	1.312163
N10	C23	1.347514
N10	C20	1.308094
C11	C12	1.539381
C11	C13	1.528393
C11	C14	1.506219
C11	H24	1.091490
C12	H26	1.091250
C12	H25	1.089850
C13	H28	1.093384
C13	H27	1.087664
C14	C15	1.393233
C14	C16	1.392174
C15	C18	1.385736
C16	C19	1.383118
C16	H29	1.081547
C17	C22	1.531245
C18	C21	1.383323
C18	H30	1.080522
C19	C21	1.384221
C19	H31	1.080470
C20	H32	1.079399
C22	H33	1.093209
C23	H34	1.078750

Total SCF energy

	Value	Units
Total Energy	-2061.41426820	Eh
Nuclear Repulsion	2397.09927595	Eh
Electronic Energy	-4458.51354416	Eh
One Electron Energy	-7606.14149397	Eh
Two Electron Energy	3147.62794981	Eh
Potential Energy	-4117.27361067	Eh
Kinetic Energy	2055.85934246	Eh
Virial Ratio	2.00270200
Dispersion correction	-0.020140475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28765	11.55983	0.27219
y	-20.73989	19.89962	-0.84027
z	5.49521	-5.75836	-0.26315
μ [Debye]			2.34258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4142682	Eh
Final Single Point Energy	-2061.43440868
Nuclear Repulsion	2397.09927595	Eh
Dispersion correction	-0.020140475	Eh

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